5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2,4-triazol-1-yl)-1H-pyridin-3-yl]methyl]benzamide

C27H36ClN7O2 — CID 90252803

About 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2,4-triazol-1-yl)-1H-pyridin-3-yl]methyl]benzamide

5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2,4-triazol-1-yl)-1H-pyridin-3-yl]methyl]benzamide (PubChem CID 90252803) has the molecular formula C27H36ClN7O2 and a molecular weight of 526.09 g/mol. Its IUPAC name is 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2,4-triazol-1-yl)-1H-pyridin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2,4-triazol-1-yl)-1H-pyridin-3-yl]methyl]benzamide
• PubChem CID: 90252803
• Molecular Formula: C27H36ClN7O2
• Molecular Weight: 526.09 g/mol
• Exact Mass: 525.26
• IUPAC Name: 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2,4-triazol-1-yl)-1H-pyridin-3-yl]methyl]benzamide
• SMILES: CCN(c1cc(Cl)cc(C(=O)NCc2c(-n3cncn3)[nH]c(C)cc2=O)c1C)C1CCC(N(C)C)CC1
• InChI: InChI=1S/C27H36ClN7O2/c1-6-34(21-9-7-20(8-10-21)33(4)5)24-13-19(28)12-22(18(24)3)27(37)30-14-23-25(36)11-17(2)32-26(23)35-16-29-15-31-35/h11-13,15-16,20-21H,6-10,14H2,1-5H3,(H,30,37)(H,32,36)
• InChIKey: CQUNOEFCEUXGRA-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 99.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.09
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2,4-triazol-1-yl)-1H-pyridin-3-yl]methyl]benzamide?

The IUPAC name of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2,4-triazol-1-yl)-1H-pyridin-3-yl]methyl]benzamide (CID 90252803) is 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2,4-triazol-1-yl)-1H-pyridin-3-yl]methyl]benzamide.

What is the SMILES notation for 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2,4-triazol-1-yl)-1H-pyridin-3-yl]methyl]benzamide?

The canonical SMILES for 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2,4-triazol-1-yl)-1H-pyridin-3-yl]methyl]benzamide is CCN(c1cc(Cl)cc(C(=O)NCc2c(-n3cncn3)[nH]c(C)cc2=O)c1C)C1CCC(N(C)C)CC1.

What is the InChIKey of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2,4-triazol-1-yl)-1H-pyridin-3-yl]methyl]benzamide?

The InChIKey is CQUNOEFCEUXGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN7O2/c1-6-34(21-9-7-20(8-10-21)33(4)5)24-13-19(28)12-22(18(24)3)27(37)30-14-23-25(36)11-17(2)32-26(23)35-16-29-15-31-35/h11-13,15-16,20-21H,6-10,14H2,1-5H3,(H,30,37)(H,32,36).

What are the key properties of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2,4-triazol-1-yl)-1H-pyridin-3-yl]methyl]benzamide?

5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2,4-triazol-1-yl)-1H-pyridin-3-yl]methyl]benzamide has a molecular weight of 526.09 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2,4-triazol-1-yl)-1H-pyridin-3-yl]methyl]benzamide is sourced from PubChem (CID 90252803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).